種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c3(N1CCCC(C1)S(C)(=O)=O)c2c(CC)cnc2ncn3 |
InChI | InChI | 1.03 | InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | KOOLXXAPHSXXFR-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1c[nH]c2ncnc(N3CCC[C@@H](C3)[S](C)(=O)=O)c12 |
SMILES | CACTVS | 3.385 | CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)S(=O)(=O)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C |